Keywords: طیف FT-IR و FT-Raman; Myricetin; Myricitrin; Density functional theory (DFT) calculations; FT-IR and FT-Raman spectra; OH stretching frequencies; Intramolecular hydrogen bonding;
مقالات ISI طیف FT-IR و FT-Raman (ترجمه نشده)
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Keywords: طیف FT-IR و FT-Raman; Second harmonic generation; Third harmonic generation; Z-Scan technique; Crystal growth; FT-IR and FT-Raman spectra
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; DFT; HOMO-LUMO; NLO; Evans hole; MESP mapping;
Crystal structure, FT-IR, FT-Raman and DFT studies on a novel compound [C10H9N3]4AgNO3
Keywords: طیف FT-IR و FT-Raman; N-(pyridin-2-yl)pyridin-2-amine; Silver nitrate complex; FT-IR and FT-Raman spectra; Crystal structure; HOMO-LUMO energies
Synthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
Keywords: طیف FT-IR و FT-Raman; Crystal growth; FT-IR and FT-Raman spectra; DFT; NBO and NLO; HOMO-LUMO
Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
Keywords: طیف FT-IR و FT-Raman; 2-(2-benzothiazolylthio)-ethanol; FT-IR and FT-Raman spectra; NMR and UV spectra; NBO and NLO analysis; DFT
Synthesis, structure, spectroscopic studies (FT-IR, FT-Raman and UV), normal coordinate, NBO and NLO analysis of salicylaldehyde p-chlorophenylthiosemicarbazone
Keywords: طیف FT-IR و FT-Raman; Thiosemicarbazone compound; FT-IR and FT-Raman spectra; UV spectrum; NCA; NBO and NLO; αβDOS
Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline
Keywords: طیف FT-IR و FT-Raman; 3,5-Difluoroaniline; FT-IR and FT-Raman spectra; NMR and UV spectra; NBO and DOS analysis; DFT
DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid
Keywords: طیف FT-IR و FT-Raman; 3-Fluorophenylboronic acid; FT-IR and FT-Raman spectra; NMR and UV spectra; Density of state; NLO
FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
Keywords: طیف FT-IR و FT-Raman; 3,5-Dimethyl-4-methoxybenzoic acid; FT-IR and FT-Raman spectra; UV and NMR spectra; DFT; NLO and NBO analysis
A combined experimental and theoretical investigation of 2-Thienylboronic acid: Conformational search, molecular structure, NBO, NLO and FT-IR, FT-Raman, NMR and UV spectral analysis
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; UV and NMR spectra; NBO; NLO; DFT; 2-Thienylboronic acid
Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
Keywords: طیف FT-IR و FT-Raman; 3-Bromophenylboronic acid; FT-IR and FT-Raman spectra; UV–Vis and NMR spectra; HOMO–LUMO; Density of state
Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations
Keywords: طیف FT-IR و FT-Raman; 3,5-Difluorophenylboronic acid; Hydrogen-bonded dimer; DFT; FT-IR and FT-Raman spectra; UV and NMR spectra; HOMO–LUMO
A computational perspective on equilibrium geometry, vibrational spectra and electronic structure of antioxidant active Mannich base 1-[(Pyridin-2-yl amino) methyl] pyrrolidine-2,5-dione
Keywords: طیف FT-IR و FT-Raman; Mannich base; 1-[(Pyridin-2-yl amino) methyl] pyrrolidine-2,5-dione (SFAP); FT-IR and FT-Raman spectra; NBO; HOMO–LUMO; Thermodynamic properties and MEP
Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical study
Keywords: طیف FT-IR و FT-Raman; Ethyl trans-alfa-cyano-3-indole-acrylate; FT-IR and FT-Raman spectra; NMR and UV-Vis spectra; DFT, TD-DFT and CIS method
The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; DFT; HOMO; LUMO; MESP
Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations
Keywords: طیف FT-IR و FT-Raman; 2-, 3-, 4-Nitrobenzenesulfonamide; DFT; FT-IR and FT-Raman spectra
Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin
Keywords: طیف FT-IR و FT-Raman; 3-acetyl-7-methoxycoumarin; FT-IR and FT-Raman spectra; PED; NBO; Electrostatic potential
Spectroscopic properties, NLO, HOMO–LUMO and NBO analysis of 2,5-Lutidine
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; 2,5-Lutidine; HF and DFT calculations; HOMO and LUMO
Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations
Keywords: طیف FT-IR و FT-Raman; 2-Chloro-4-fluorobenzophenone; DFT; FT-IR and FT-Raman spectra; Vibrational analysis; PED
Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; 1-Methoxynapthalene; DFT calculations; HOMO and LUMO; PED
DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
Keywords: طیف FT-IR و FT-Raman; 3-(Bromoacetyl)coumarin; FT-IR and FT-Raman spectra; DFT; NBO
Vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes: Part VIII. 5-Methoxyindole-2-carboxylic acid and its Zn(II) complex
Keywords: طیف FT-IR و FT-Raman; Density functional theory; FT-IR and FT-Raman spectra; Hydrogen bond; 5-Methoxyindole-2-carboxylic acid; Molecular structure; Zinc complex
X-ray diffraction and vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes: Part VII. Indole-2-carboxylic acid and catena-poly[[diaquazinc(II)]-bis(μ2-indole-2-carboxylato-O:O′)]
Keywords: طیف FT-IR و FT-Raman; Zinc complex; Indole-2-carboxylic acid; Crystal; Molecular structure; Hydrogen bond; FT-IR and FT-Raman spectra; Density functional theory
Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree-Fock and density functional method
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; DFT; 3-Aminobenzyl alcohol; Vibrational analysis;
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study
Keywords: طیف FT-IR و FT-Raman; 2,3-Dibromo-N-methylmaleimide; FT-IR and FT-Raman spectra; Vibrational frequencies; GIAO; 13C and 1H NMR spectra; HF and DFT
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline
Keywords: طیف FT-IR و FT-Raman; 2-Chloro-5-methylaniline; HF and DFT; FT-IR and FT-Raman spectra; Vibrational frequencies
FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 3-Aminoacetophenone; Vibrational analysis
FT-IR, FT-Raman spectra and quantum chemical calculations of some chloro substituted phenoxy acetic acids
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; o-Chlorophenoxy acetic acid and p-chlorophenoxy acetic acid; Vibrational analysis
FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 4-N,N′-Dimethylamino pyridine; Vibrational analysis
X-ray diffraction and vibrational spectroscopic studies of indolecarboxylic acids and their metal complexes: Part VI. Indole-3-propionic acid and catena-poly[(di-μ3-aqua)(η2-:-μ2-indole-3-propionato-O,O′:-O)(μ3-indole-3-propionato-O)disodium]
Keywords: طیف FT-IR و FT-Raman; Sodium complex; Indole-3-carboxylic acid; Indole-3-propionic acid; Crystal; Molecular structure; Hydrogen bond; FT-IR and FT-Raman spectra; Density functional theory
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-amino-o-cresol
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 5-Amino-o-cresol; Vibrational analysis
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 3,4-Dimethylbenzaldehyde; Vibrational analysis;
X-ray and vibrational spectra on metal complexes with indolecarboxylic acids: Part IV. Catena-poly[{aqua(η2-indole-3-carboxylato-O,O′)zinc}-μ-indole-3-carboxylato-O:O′]
Keywords: طیف FT-IR و FT-Raman; Zinc complex; Indole-3-carboxylic acid; Crystal; Molecular structure; Hydrogen bond; FT-IR and FT-Raman spectra; Density functional calculations
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 3-Aminobenzotrifluoride; Vibrational analysis;
FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 2-Amino-4,5-difluorobenzoic acid; Vibrational analysis
FT-Raman and FT-IR spectra, ab initio and density functional studies of 3,4-dichlorobenzyl alcohol
Keywords: طیف FT-IR و FT-Raman; FT-IR and FT-Raman spectra; Ab initio and DFT; 3,4-Dichlorobenzyl alcohol; Vibrational analysis;